REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vd2_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMGKLLTMAM PKGRIFEEAA GLLRQAGYRL PEEFEDSRKL IIDVPEENLR DATA SEQUENCE FILAKPMDVT TYVEHGVADV GIAGKDVMLE EERDVYEVLD LNISKCHLAV DATA SEQUENCE AGLPNTDWSG VAPRIATKYP NVASSYFREQ GEQVEIIKLN GSIELAPLIG DATA SEQUENCE LADRIVDIVS TGQTLKENGL VETEHICDIT SRFIVNPVSY RMKDDVIDEM DATA SEQUENCE ASRLSLVVEG ET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.006 0.000 1.274 0 A CA 0.000 52.041 52.037 0.006 0.000 0.836 0 A CB 0.000 19.004 19.000 0.007 0.000 0.831 1 M N 0.745 120.348 119.600 0.005 0.000 2.529 1 M HA 0.874 5.354 4.480 0.001 0.000 0.291 1 M C 0.164 176.466 176.300 0.004 0.000 1.093 1 M CA 0.314 55.617 55.300 0.005 0.000 0.890 1 M CB 0.534 33.136 32.600 0.004 0.000 1.794 1 M HN 2.810 nan 8.290 nan 0.000 0.524 2 G N 0.681 109.483 108.800 0.003 0.000 2.609 2 G HA2 0.490 4.450 3.960 0.001 0.000 0.082 2 G HA3 0.490 4.450 3.960 0.001 0.000 0.082 2 G C -0.686 174.214 174.900 0.000 0.000 1.075 2 G CA 0.042 45.143 45.100 0.002 0.000 1.172 2 G HN 1.219 nan 8.290 nan 0.000 0.532 3 K N 0.773 121.174 120.400 0.001 0.000 2.790 3 K HA 0.458 4.778 4.320 0.001 0.000 0.229 3 K C 0.581 177.179 176.600 -0.002 0.000 1.040 3 K CA -0.297 55.990 56.287 -0.000 0.000 1.211 3 K CB -0.357 32.144 32.500 0.001 0.000 1.002 3 K HN 0.298 nan 8.250 nan 0.000 0.479 4 L N 0.596 121.815 121.223 -0.006 0.000 2.479 4 L HA 0.197 4.538 4.340 0.001 0.000 0.270 4 L C -0.507 176.348 176.870 -0.026 0.000 1.236 4 L CA 0.024 54.854 54.840 -0.017 0.000 0.823 4 L CB 0.341 42.389 42.059 -0.019 0.000 1.098 4 L HN 0.228 nan 8.230 nan 0.000 0.500 5 L N 1.957 123.148 121.223 -0.054 0.000 2.446 5 L HA 0.475 4.815 4.340 0.001 0.000 0.268 5 L C -0.812 175.978 176.870 -0.133 0.000 0.975 5 L CA -0.084 54.716 54.840 -0.066 0.000 0.848 5 L CB 1.542 43.571 42.059 -0.051 0.000 1.225 5 L HN 0.751 nan 8.230 nan 0.000 0.410 6 T N 2.935 117.431 114.554 -0.097 0.000 2.738 6 T HA 0.517 4.867 4.350 0.001 0.000 0.298 6 T C -0.137 174.496 174.700 -0.111 0.000 0.962 6 T CA -0.317 61.712 62.100 -0.117 0.000 0.972 6 T CB 0.755 69.589 68.868 -0.058 0.000 0.928 6 T HN 0.661 nan 8.240 nan 0.000 0.474 7 M N 3.711 123.195 119.600 -0.193 0.000 2.167 7 M HA 0.658 5.139 4.480 0.001 0.000 0.333 7 M C -0.316 176.048 176.300 0.105 0.000 1.030 7 M CA -0.687 54.575 55.300 -0.064 0.000 0.963 7 M CB 0.978 33.496 32.600 -0.137 0.000 1.589 7 M HN 0.756 nan 8.290 nan 0.000 0.431 8 A N 6.744 129.631 122.820 0.112 0.000 2.409 8 A HA 0.646 4.966 4.320 0.001 0.000 0.262 8 A C -0.547 177.179 177.584 0.236 0.000 1.113 8 A CA -0.353 51.767 52.037 0.138 0.000 0.790 8 A CB 0.289 19.366 19.000 0.127 0.000 1.046 8 A HN 0.869 nan 8.150 nan 0.000 0.496 9 M N 3.622 123.387 119.600 0.276 0.000 2.535 9 M HA 0.402 4.882 4.480 0.001 0.000 0.314 9 M C -2.724 173.723 176.300 0.245 0.000 1.153 9 M CA -2.543 52.949 55.300 0.320 0.000 0.924 9 M CB 1.805 34.690 32.600 0.476 0.000 1.710 9 M HN 0.357 nan 8.290 nan 0.000 0.451 10 P HA 0.205 nan 4.420 nan 0.000 0.282 10 P C -0.061 177.326 177.300 0.146 0.000 1.274 10 P CA -0.133 63.063 63.100 0.161 0.000 0.770 10 P CB 0.883 32.671 31.700 0.147 0.000 0.867 11 K N 2.604 122.984 120.400 -0.033 0.000 2.555 11 K HA 0.030 4.351 4.320 0.001 0.000 0.193 11 K C 1.220 177.753 176.600 -0.111 0.000 1.032 11 K CA 0.091 56.211 56.287 -0.280 0.000 1.004 11 K CB -0.217 32.068 32.500 -0.359 0.000 0.804 11 K HN 0.610 nan 8.250 nan 0.000 0.496 12 G N 0.577 109.390 108.800 0.021 0.000 2.518 12 G HA2 -0.128 3.832 3.960 0.001 0.000 0.284 12 G HA3 -0.128 3.832 3.960 0.001 0.000 0.284 12 G C 0.639 175.592 174.900 0.087 0.000 1.362 12 G CA -0.322 44.806 45.100 0.047 0.000 1.065 12 G HN 0.246 nan 8.290 nan 0.000 0.561 13 R N -1.103 119.443 120.500 0.076 0.000 2.094 13 R HA -0.119 4.222 4.340 0.001 0.000 0.239 13 R C 2.606 178.977 176.300 0.119 0.000 1.137 13 R CA 1.578 57.729 56.100 0.085 0.000 0.943 13 R CB -0.529 29.807 30.300 0.060 0.000 0.850 13 R HN 0.505 nan 8.270 nan 0.000 0.433 14 I N 0.540 121.178 120.570 0.113 0.000 2.290 14 I HA -0.348 3.823 4.170 0.001 0.000 0.253 14 I C 2.223 178.434 176.117 0.157 0.000 1.112 14 I CA 1.230 62.599 61.300 0.115 0.000 1.377 14 I CB -0.457 37.606 38.000 0.104 0.000 1.060 14 I HN 0.139 nan 8.210 nan 0.000 0.428 15 F N 2.101 122.069 119.950 0.029 0.000 2.048 15 F HA -0.353 4.175 4.527 0.000 0.000 0.296 15 F C 2.499 178.328 175.800 0.048 0.000 1.109 15 F CA 2.256 60.271 58.000 0.025 0.000 1.214 15 F CB -0.486 38.502 39.000 -0.021 0.000 0.963 15 F HN 0.120 nan 8.300 nan 0.000 0.491 16 E N -0.504 119.738 120.200 0.069 0.000 2.077 16 E HA -0.241 4.110 4.350 0.001 0.000 0.193 16 E C 2.019 178.585 176.600 -0.056 0.000 0.989 16 E CA 1.769 58.147 56.400 -0.038 0.000 0.800 16 E CB -0.147 29.581 29.700 0.047 0.000 0.746 16 E HN 0.541 nan 8.360 nan 0.000 0.452 17 E N 0.557 120.754 120.200 -0.004 0.000 2.072 17 E HA -0.087 4.263 4.350 0.001 0.000 0.190 17 E C 1.860 178.450 176.600 -0.016 0.000 0.982 17 E CA 0.932 57.330 56.400 -0.003 0.000 0.803 17 E CB -0.205 29.509 29.700 0.023 0.000 0.755 17 E HN 0.232 nan 8.360 nan 0.000 0.453 18 A N 1.405 124.221 122.820 -0.006 0.000 1.892 18 A HA -0.194 4.126 4.320 0.001 0.000 0.218 18 A C 2.404 179.939 177.584 -0.081 0.000 1.188 18 A CA 2.085 54.120 52.037 -0.003 0.000 0.631 18 A CB -1.001 18.030 19.000 0.052 0.000 0.822 18 A HN 0.298 nan 8.150 nan 0.000 0.447 19 A N -0.638 122.069 122.820 -0.189 0.000 1.902 19 A HA 0.128 4.448 4.320 0.001 0.000 0.217 19 A C 2.435 179.899 177.584 -0.199 0.000 1.181 19 A CA 1.956 53.827 52.037 -0.277 0.000 0.623 19 A CB -1.411 17.404 19.000 -0.309 0.000 0.818 19 A HN 0.770 nan 8.150 nan 0.000 0.443 20 G N -0.214 108.513 108.800 -0.121 0.000 2.418 20 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 20 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 20 G C 1.575 176.444 174.900 -0.051 0.000 1.158 20 G CA 0.995 46.049 45.100 -0.076 0.000 0.771 20 G HN 0.417 nan 8.290 nan 0.000 0.545 21 L N -0.128 121.073 121.223 -0.037 0.000 1.997 21 L HA -0.140 4.200 4.340 0.001 0.000 0.216 21 L C 3.007 179.881 176.870 0.008 0.000 1.074 21 L CA 1.049 55.881 54.840 -0.013 0.000 0.763 21 L CB -0.325 41.731 42.059 -0.005 0.000 0.890 21 L HN 0.244 nan 8.230 nan 0.000 0.434 22 L N -1.153 120.067 121.223 -0.006 0.000 1.976 22 L HA -0.254 4.087 4.340 0.001 0.000 0.209 22 L C 2.759 179.698 176.870 0.115 0.000 1.071 22 L CA 1.342 56.233 54.840 0.086 0.000 0.746 22 L CB -0.653 41.379 42.059 -0.045 0.000 0.890 22 L HN 0.201 nan 8.230 nan 0.000 0.432 23 R N -0.274 120.212 120.500 -0.024 0.000 2.133 23 R HA -0.273 4.067 4.340 0.001 0.000 0.245 23 R C 2.398 178.690 176.300 -0.013 0.000 1.137 23 R CA 2.089 58.167 56.100 -0.037 0.000 0.947 23 R CB -0.417 29.833 30.300 -0.083 0.000 0.865 23 R HN 0.474 nan 8.270 nan 0.000 0.437 24 Q N -0.643 119.149 119.800 -0.013 0.000 2.050 24 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 24 Q C 1.987 177.979 176.000 -0.015 0.000 0.980 24 Q CA 1.485 57.278 55.803 -0.016 0.000 0.840 24 Q CB -0.094 28.635 28.738 -0.015 0.000 0.898 24 Q HN 0.400 nan 8.270 nan 0.000 0.424 25 A N -0.080 122.756 122.820 0.027 0.000 2.248 25 A HA 0.118 4.439 4.320 0.001 0.000 0.210 25 A C 1.229 178.748 177.584 -0.109 0.000 1.174 25 A CA 1.037 53.090 52.037 0.027 0.000 0.750 25 A CB -0.522 18.570 19.000 0.154 0.000 0.780 25 A HN 0.526 nan 8.150 nan 0.000 0.478 26 G N -2.390 106.350 108.800 -0.101 0.000 2.164 26 G HA2 -0.221 3.740 3.960 0.001 0.000 0.212 26 G HA3 -0.221 3.740 3.960 0.001 0.000 0.212 26 G C -0.365 174.327 174.900 -0.347 0.000 1.031 26 G CA -0.059 44.909 45.100 -0.220 0.000 0.730 26 G HN 0.425 nan 8.290 nan 0.000 0.501 27 Y N -0.233 120.034 120.300 -0.054 0.000 2.369 27 Y HA 0.601 5.152 4.550 0.001 0.000 0.337 27 Y C 1.096 176.957 175.900 -0.065 0.000 0.961 27 Y CA -0.153 57.922 58.100 -0.041 0.000 1.186 27 Y CB 1.080 39.531 38.460 -0.014 0.000 1.139 27 Y HN 0.444 nan 8.280 nan 0.000 0.494 28 R N 5.089 125.625 120.500 0.060 0.000 2.824 28 R HA 0.274 4.615 4.340 0.001 0.000 0.240 28 R C -0.433 175.871 176.300 0.007 0.000 1.548 28 R CA -0.042 56.065 56.100 0.012 0.000 1.119 28 R CB -1.612 28.691 30.300 0.005 0.000 1.189 28 R HN 0.758 nan 8.270 nan 0.000 0.596 29 L N 2.639 123.816 121.223 -0.076 0.000 2.417 29 L HA 0.351 4.691 4.340 0.001 0.000 0.268 29 L C -1.796 175.022 176.870 -0.087 0.000 1.158 29 L CA -1.956 52.767 54.840 -0.196 0.000 0.819 29 L CB 1.134 42.814 42.059 -0.632 0.000 1.112 29 L HN 0.380 nan 8.230 nan 0.000 0.458 30 P HA 0.067 nan 4.420 nan 0.000 0.272 30 P C 0.306 177.654 177.300 0.079 0.000 1.230 30 P CA -0.348 62.792 63.100 0.068 0.000 0.788 30 P CB 0.850 32.626 31.700 0.127 0.000 0.949 31 E N 0.887 121.126 120.200 0.065 0.000 2.023 31 E HA -0.206 4.144 4.350 0.001 0.000 0.196 31 E C 0.766 177.418 176.600 0.086 0.000 1.003 31 E CA 1.635 58.067 56.400 0.053 0.000 0.809 31 E CB -0.194 29.530 29.700 0.039 0.000 0.755 31 E HN 0.336 nan 8.360 nan 0.000 0.449 32 E N -0.244 120.015 120.200 0.100 0.000 2.405 32 E HA 0.033 4.384 4.350 0.001 0.000 0.214 32 E C 0.670 177.357 176.600 0.144 0.000 1.101 32 E CA -0.331 56.133 56.400 0.106 0.000 1.254 32 E CB -0.491 29.249 29.700 0.066 0.000 1.240 32 E HN 0.283 nan 8.360 nan 0.000 0.439 33 F N 2.540 122.495 119.950 0.008 0.000 2.085 33 F HA -0.382 4.145 4.527 0.001 0.000 0.299 33 F C 2.250 178.102 175.800 0.086 0.000 1.096 33 F CA 2.807 60.812 58.000 0.007 0.000 1.227 33 F CB -0.013 38.923 39.000 -0.106 0.000 0.983 33 F HN 0.259 nan 8.300 nan 0.000 0.482 34 E N -0.407 119.925 120.200 0.220 0.000 2.118 34 E HA -0.262 4.088 4.350 0.001 0.000 0.195 34 E C 1.723 178.479 176.600 0.260 0.000 0.992 34 E CA 1.732 58.227 56.400 0.159 0.000 0.804 34 E CB -1.043 28.715 29.700 0.098 0.000 0.741 34 E HN 0.545 nan 8.360 nan 0.000 0.458 35 D N -0.423 120.056 120.400 0.132 0.000 2.328 35 D HA 0.098 4.739 4.640 0.001 0.000 0.221 35 D C 0.348 176.652 176.300 0.007 0.000 1.072 35 D CA 0.373 54.414 54.000 0.069 0.000 0.850 35 D CB -0.097 40.729 40.800 0.043 0.000 0.922 35 D HN 0.312 nan 8.370 nan 0.000 0.516 36 S N 0.612 116.307 115.700 -0.009 0.000 2.563 36 S HA -0.052 4.419 4.470 0.001 0.000 0.294 36 S C 1.501 176.022 174.600 -0.131 0.000 1.279 36 S CA -0.228 57.927 58.200 -0.075 0.000 1.069 36 S CB 0.577 63.697 63.200 -0.135 0.000 0.828 36 S HN 0.033 nan 8.310 nan 0.000 0.497 37 R N 3.610 124.054 120.500 -0.093 0.000 2.119 37 R HA 0.125 4.465 4.340 0.001 0.000 0.222 37 R C 0.541 176.770 176.300 -0.118 0.000 1.088 37 R CA 0.815 56.852 56.100 -0.104 0.000 0.984 37 R CB -0.740 29.522 30.300 -0.064 0.000 0.884 37 R HN 0.637 nan 8.270 nan 0.000 0.447 38 K N 1.024 121.367 120.400 -0.095 0.000 2.440 38 K HA 0.004 4.324 4.320 0.001 0.000 0.270 38 K C 1.269 177.805 176.600 -0.107 0.000 0.980 38 K CA 0.021 56.264 56.287 -0.075 0.000 0.953 38 K CB 0.520 32.998 32.500 -0.037 0.000 0.925 38 K HN -0.003 nan 8.250 nan 0.000 0.497 39 L N 1.728 122.902 121.223 -0.081 0.000 2.477 39 L HA 0.196 4.536 4.340 0.001 0.000 0.220 39 L C 0.792 177.620 176.870 -0.071 0.000 1.106 39 L CA 0.368 55.151 54.840 -0.094 0.000 0.851 39 L CB 0.272 42.286 42.059 -0.075 0.000 0.994 39 L HN 0.562 nan 8.230 nan 0.000 0.462 40 I N 1.050 121.603 120.570 -0.028 0.000 2.576 40 I HA 0.264 4.435 4.170 0.001 0.000 0.279 40 I C -1.207 174.950 176.117 0.068 0.000 1.114 40 I CA -0.818 60.490 61.300 0.014 0.000 1.076 40 I CB 1.406 39.397 38.000 -0.015 0.000 1.212 40 I HN -0.097 nan 8.210 nan 0.000 0.472 41 I N 5.177 125.841 120.570 0.157 0.000 2.562 41 I HA 0.688 4.858 4.170 0.001 0.000 0.301 41 I C -1.213 175.090 176.117 0.310 0.000 1.003 41 I CA 0.209 61.634 61.300 0.208 0.000 1.127 41 I CB 1.656 39.772 38.000 0.194 0.000 1.304 41 I HN 0.265 nan 8.210 nan 0.000 0.446 42 D N 5.365 125.904 120.400 0.232 0.000 2.185 42 D HA 0.486 5.126 4.640 0.001 0.000 0.247 42 D C -0.671 175.759 176.300 0.216 0.000 1.027 42 D CA -0.265 53.846 54.000 0.186 0.000 0.861 42 D CB 2.354 43.214 40.800 0.100 0.000 1.202 42 D HN 0.402 nan 8.370 nan 0.000 0.453 43 V N 3.822 123.846 119.914 0.183 0.000 2.260 43 V HA 0.140 4.260 4.120 0.001 0.000 0.263 43 V C -1.514 174.634 176.094 0.089 0.000 1.036 43 V CA -1.175 61.221 62.300 0.160 0.000 0.874 43 V CB 1.256 33.211 31.823 0.220 0.000 1.116 43 V HN 0.393 nan 8.190 nan 0.000 0.454 44 P HA -0.248 nan 4.420 nan 0.000 0.214 44 P C 1.522 178.848 177.300 0.043 0.000 1.163 44 P CA 1.814 64.941 63.100 0.046 0.000 0.889 44 P CB 0.344 32.069 31.700 0.042 0.000 0.790 45 E N 0.266 120.495 120.200 0.047 0.000 2.219 45 E HA -0.220 4.130 4.350 0.001 0.000 0.198 45 E C 1.447 178.073 176.600 0.044 0.000 0.998 45 E CA 1.260 57.683 56.400 0.039 0.000 0.818 45 E CB -0.548 29.173 29.700 0.036 0.000 0.741 45 E HN 0.177 nan 8.360 nan 0.000 0.477 46 E N 0.278 120.518 120.200 0.067 0.000 2.569 46 E HA 0.071 4.421 4.350 0.001 0.000 0.205 46 E C -0.121 176.535 176.600 0.093 0.000 1.006 46 E CA 0.369 56.827 56.400 0.097 0.000 0.985 46 E CB -0.228 29.566 29.700 0.157 0.000 1.060 46 E HN 0.327 nan 8.360 nan 0.000 0.460 47 N N -0.851 117.879 118.700 0.049 0.000 2.900 47 N HA -0.216 4.524 4.740 0.001 0.000 0.240 47 N C -1.046 174.446 175.510 -0.029 0.000 0.953 47 N CA 1.235 54.297 53.050 0.020 0.000 0.950 47 N CB -1.250 37.258 38.487 0.034 0.000 1.102 47 N HN 0.272 nan 8.380 nan 0.000 0.593 48 L N 0.226 121.411 121.223 -0.063 0.000 2.360 48 L HA 0.497 4.838 4.340 0.001 0.000 0.271 48 L C 0.765 177.507 176.870 -0.214 0.000 1.057 48 L CA -0.722 53.972 54.840 -0.243 0.000 0.803 48 L CB 1.580 43.359 42.059 -0.468 0.000 1.207 48 L HN 0.208 nan 8.230 nan 0.000 0.445 49 R N 1.707 122.023 120.500 -0.306 0.000 2.513 49 R HA 0.511 4.852 4.340 0.001 0.000 0.301 49 R C -1.760 174.362 176.300 -0.297 0.000 0.968 49 R CA -0.464 55.534 56.100 -0.171 0.000 0.872 49 R CB 1.091 31.347 30.300 -0.072 0.000 1.177 49 R HN 0.296 nan 8.270 nan 0.000 0.444 50 F N 5.218 125.233 119.950 0.109 0.000 2.422 50 F HA 0.450 4.978 4.527 0.000 0.000 0.333 50 F C 0.553 176.379 175.800 0.043 0.000 1.095 50 F CA -0.912 57.164 58.000 0.126 0.000 1.038 50 F CB 1.573 40.749 39.000 0.294 0.000 1.156 50 F HN 0.343 nan 8.300 nan 0.000 0.483 51 I N 1.952 122.623 120.570 0.169 0.000 2.404 51 I HA 0.441 4.612 4.170 0.001 0.000 0.293 51 I C -1.037 175.097 176.117 0.027 0.000 0.992 51 I CA -0.802 60.493 61.300 -0.009 0.000 1.149 51 I CB 1.813 39.659 38.000 -0.256 0.000 1.315 51 I HN 0.418 nan 8.210 nan 0.000 0.446 52 L N 6.147 127.343 121.223 -0.045 0.000 2.397 52 L HA 0.495 4.835 4.340 0.001 0.000 0.263 52 L C 0.814 177.622 176.870 -0.104 0.000 1.136 52 L CA -0.312 54.469 54.840 -0.097 0.000 1.019 52 L CB 0.340 42.231 42.059 -0.280 0.000 1.352 52 L HN 0.808 nan 8.230 nan 0.000 0.420 53 A N 2.384 125.187 122.820 -0.028 0.000 2.407 53 A HA 0.241 4.561 4.320 0.001 0.000 0.248 53 A C 0.342 177.962 177.584 0.060 0.000 1.082 53 A CA -0.344 51.743 52.037 0.083 0.000 0.785 53 A CB 0.382 19.533 19.000 0.252 0.000 1.020 53 A HN 0.583 nan 8.150 nan 0.000 0.489 54 K N 2.271 122.721 120.400 0.082 0.000 2.489 54 K HA 0.138 4.459 4.320 0.001 0.000 0.278 54 K C -1.519 175.131 176.600 0.084 0.000 1.000 54 K CA -1.008 55.311 56.287 0.053 0.000 1.012 54 K CB 0.611 33.142 32.500 0.052 0.000 0.903 54 K HN 0.426 nan 8.250 nan 0.000 0.485 55 P HA -0.204 nan 4.420 nan 0.000 0.219 55 P C 0.848 178.193 177.300 0.074 0.000 1.146 55 P CA 1.367 64.515 63.100 0.080 0.000 0.808 55 P CB 0.130 31.873 31.700 0.071 0.000 0.779 56 M N -0.264 119.377 119.600 0.069 0.000 2.374 56 M HA -0.076 4.405 4.480 0.001 0.000 0.264 56 M C 1.062 177.388 176.300 0.044 0.000 1.067 56 M CA 1.361 56.693 55.300 0.054 0.000 1.103 56 M CB -1.202 31.438 32.600 0.066 0.000 1.402 56 M HN -0.034 nan 8.290 nan 0.000 0.444 57 D N -0.294 120.144 120.400 0.064 0.000 2.333 57 D HA 0.005 4.646 4.640 0.001 0.000 0.208 57 D C 2.174 178.550 176.300 0.126 0.000 0.984 57 D CA 0.458 54.480 54.000 0.036 0.000 0.873 57 D CB 0.087 40.921 40.800 0.056 0.000 0.935 57 D HN 0.115 nan 8.370 nan 0.000 0.521 58 V N 1.449 121.466 119.914 0.172 0.000 2.250 58 V HA -0.312 3.808 4.120 0.001 0.000 0.250 58 V C 2.523 178.715 176.094 0.163 0.000 1.060 58 V CA 2.159 64.586 62.300 0.212 0.000 1.030 58 V CB -0.915 30.998 31.823 0.149 0.000 0.643 58 V HN 0.242 nan 8.190 nan 0.000 0.445 59 T N -0.407 114.196 114.554 0.082 0.000 2.622 59 T HA -0.236 4.114 4.350 0.001 0.000 0.266 59 T C 1.866 176.597 174.700 0.051 0.000 1.047 59 T CA 2.227 64.352 62.100 0.042 0.000 1.159 59 T CB -0.616 68.255 68.868 0.005 0.000 0.863 59 T HN 0.649 nan 8.240 nan 0.000 0.422 60 T N 1.518 116.086 114.554 0.022 0.000 2.522 60 T HA -0.284 4.067 4.350 0.001 0.000 0.253 60 T C 1.637 176.406 174.700 0.114 0.000 1.218 60 T CA 2.302 64.411 62.100 0.016 0.000 1.155 60 T CB -1.096 67.652 68.868 -0.199 0.000 0.855 60 T HN 0.395 nan 8.240 nan 0.000 0.435 61 Y N 0.966 121.333 120.300 0.111 0.000 2.081 61 Y HA -0.156 4.395 4.550 0.002 0.000 0.280 61 Y C 2.777 178.732 175.900 0.091 0.000 1.163 61 Y CA 0.738 58.894 58.100 0.093 0.000 1.135 61 Y CB -1.215 37.275 38.460 0.050 0.000 0.970 61 Y HN 0.021 nan 8.280 nan 0.000 0.498 62 V N 0.103 120.141 119.914 0.207 0.000 2.332 62 V HA -0.334 3.786 4.120 0.001 0.000 0.248 62 V C 2.306 178.411 176.094 0.019 0.000 1.055 62 V CA 2.249 64.597 62.300 0.079 0.000 1.038 62 V CB -0.601 31.231 31.823 0.015 0.000 0.651 62 V HN 0.454 nan 8.190 nan 0.000 0.450 63 E N -0.570 119.623 120.200 -0.011 0.000 2.160 63 E HA -0.266 4.084 4.350 0.001 0.000 0.195 63 E C 1.888 178.333 176.600 -0.258 0.000 0.991 63 E CA 1.727 58.031 56.400 -0.160 0.000 0.810 63 E CB -0.052 29.514 29.700 -0.222 0.000 0.742 63 E HN 0.823 nan 8.360 nan 0.000 0.466 64 H N -1.835 117.222 119.070 -0.021 0.000 2.553 64 H HA 0.243 4.800 4.556 0.001 0.000 0.265 64 H C 1.124 176.459 175.328 0.011 0.000 0.964 64 H CA 0.624 56.666 56.048 -0.010 0.000 1.156 64 H CB 1.020 30.777 29.762 -0.009 0.000 1.411 64 H HN 0.329 nan 8.280 nan 0.000 0.558 65 G N 0.384 109.245 108.800 0.101 0.000 2.155 65 G HA2 -0.329 3.632 3.960 0.001 0.000 0.257 65 G HA3 -0.329 3.632 3.960 0.001 0.000 0.257 65 G C 1.240 176.196 174.900 0.093 0.000 0.983 65 G CA 0.623 45.765 45.100 0.069 0.000 0.676 65 G HN 0.344 nan 8.290 nan 0.000 0.528 66 V N -0.047 119.957 119.914 0.151 0.000 2.407 66 V HA 0.253 4.374 4.120 0.001 0.000 0.248 66 V C 1.957 178.107 176.094 0.094 0.000 1.055 66 V CA 2.398 64.785 62.300 0.144 0.000 1.049 66 V CB -0.282 31.691 31.823 0.250 0.000 0.662 66 V HN 1.310 nan 8.190 nan 0.000 0.455 67 A N -0.506 122.382 122.820 0.114 0.000 2.330 67 A HA 0.416 4.736 4.320 0.001 0.000 0.327 67 A C 0.612 178.218 177.584 0.037 0.000 1.155 67 A CA -0.492 51.575 52.037 0.050 0.000 0.803 67 A CB 0.713 19.745 19.000 0.054 0.000 1.208 67 A HN 0.277 nan 8.150 nan 0.000 0.477 68 D N 0.628 121.035 120.400 0.011 0.000 2.183 68 D HA 0.022 4.663 4.640 0.001 0.000 0.203 68 D C 0.191 176.480 176.300 -0.018 0.000 0.969 68 D CA 1.567 55.575 54.000 0.013 0.000 0.842 68 D CB 0.289 41.102 40.800 0.023 0.000 0.957 68 D HN 0.225 nan 8.370 nan 0.000 0.484 69 V N -0.590 119.296 119.914 -0.046 0.000 2.888 69 V HA 0.635 4.755 4.120 0.001 0.000 0.309 69 V C -0.075 175.945 176.094 -0.123 0.000 1.114 69 V CA -0.872 61.332 62.300 -0.161 0.000 0.940 69 V CB 2.359 34.127 31.823 -0.092 0.000 1.021 69 V HN 0.098 nan 8.190 nan 0.000 0.426 70 G N 2.977 111.633 108.800 -0.239 0.000 2.524 70 G HA2 0.730 4.691 3.960 0.001 0.000 0.310 70 G HA3 0.730 4.691 3.960 0.001 0.000 0.310 70 G C -1.328 173.570 174.900 -0.003 0.000 1.279 70 G CA -0.587 44.479 45.100 -0.055 0.000 0.974 70 G HN 0.610 nan 8.290 nan 0.000 0.484 71 I N 2.144 122.805 120.570 0.151 0.000 2.282 71 I HA 0.333 4.503 4.170 0.001 0.000 0.290 71 I C 0.800 176.996 176.117 0.131 0.000 1.090 71 I CA -0.378 61.037 61.300 0.191 0.000 1.231 71 I CB 1.490 39.623 38.000 0.222 0.000 1.434 71 I HN 0.525 nan 8.210 nan 0.000 0.487 72 A N 5.986 128.862 122.820 0.093 0.000 3.094 72 A HA 0.458 4.779 4.320 0.001 0.000 0.288 72 A C 0.966 178.587 177.584 0.063 0.000 1.519 72 A CA -0.529 51.547 52.037 0.065 0.000 1.227 72 A CB -0.570 18.448 19.000 0.030 0.000 1.175 72 A HN 0.782 nan 8.150 nan 0.000 0.568 73 G N 0.845 109.690 108.800 0.076 0.000 2.148 73 G HA2 0.294 4.255 3.960 0.001 0.000 0.275 73 G HA3 0.294 4.255 3.960 0.001 0.000 0.275 73 G C 1.068 175.986 174.900 0.030 0.000 0.979 73 G CA 0.388 45.524 45.100 0.061 0.000 1.154 73 G HN 1.099 nan 8.290 nan 0.000 0.377 74 K N 2.436 122.846 120.400 0.017 0.000 2.366 74 K HA -0.222 4.099 4.320 0.001 0.000 0.202 74 K C 1.908 178.479 176.600 -0.048 0.000 1.045 74 K CA 2.237 58.519 56.287 -0.008 0.000 0.934 74 K CB -0.762 31.735 32.500 -0.005 0.000 0.746 74 K HN 0.682 nan 8.250 nan 0.000 0.470 75 D N 0.431 120.792 120.400 -0.064 0.000 2.339 75 D HA -0.257 4.383 4.640 0.001 0.000 0.189 75 D C 1.828 178.070 176.300 -0.097 0.000 1.022 75 D CA 2.366 56.294 54.000 -0.121 0.000 0.884 75 D CB -0.732 40.037 40.800 -0.053 0.000 0.916 75 D HN 0.362 nan 8.370 nan 0.000 0.453 76 V N -0.029 119.866 119.914 -0.032 0.000 2.252 76 V HA -0.294 3.827 4.120 0.001 0.000 0.249 76 V C 2.183 178.257 176.094 -0.033 0.000 1.056 76 V CA 2.145 64.436 62.300 -0.015 0.000 1.022 76 V CB -0.678 31.152 31.823 0.011 0.000 0.641 76 V HN 0.225 nan 8.190 nan 0.000 0.445 77 M N -0.456 119.122 119.600 -0.037 0.000 2.659 77 M HA 0.121 4.601 4.480 0.001 0.000 0.243 77 M C 1.863 178.129 176.300 -0.056 0.000 1.111 77 M CA 0.898 56.176 55.300 -0.036 0.000 1.070 77 M CB -0.333 32.253 32.600 -0.023 0.000 1.525 77 M HN 0.281 nan 8.290 nan 0.000 0.517 78 L N 0.916 122.082 121.223 -0.095 0.000 2.109 78 L HA -0.146 4.194 4.340 0.001 0.000 0.207 78 L C 2.800 179.621 176.870 -0.083 0.000 1.086 78 L CA 1.897 56.655 54.840 -0.136 0.000 0.760 78 L CB -0.598 41.282 42.059 -0.299 0.000 0.910 78 L HN 0.434 nan 8.230 nan 0.000 0.437 79 E N 0.154 120.322 120.200 -0.055 0.000 2.103 79 E HA -0.296 4.055 4.350 0.001 0.000 0.229 79 E C 1.325 177.924 176.600 -0.002 0.000 1.061 79 E CA 2.238 58.633 56.400 -0.008 0.000 0.916 79 E CB -0.406 29.293 29.700 -0.002 0.000 0.806 79 E HN 0.736 nan 8.360 nan 0.000 0.489 80 E N -3.582 116.611 120.200 -0.011 0.000 1.778 80 E HA 0.455 4.805 4.350 0.001 0.000 0.210 80 E C -1.045 175.547 176.600 -0.014 0.000 1.786 80 E CA 0.319 56.715 56.400 -0.007 0.000 1.085 80 E CB 0.035 29.736 29.700 0.001 0.000 1.513 80 E HN 0.513 nan 8.360 nan 0.000 0.627 81 E N 1.017 121.209 120.200 -0.012 0.000 2.283 81 E HA 0.566 4.916 4.350 0.001 0.000 0.278 81 E C -0.181 176.404 176.600 -0.025 0.000 1.027 81 E CA 0.109 56.499 56.400 -0.017 0.000 0.843 81 E CB 0.899 30.592 29.700 -0.012 0.000 1.062 81 E HN 0.473 nan 8.360 nan 0.000 0.401 82 R N 0.210 120.689 120.500 -0.034 0.000 2.741 82 R HA 0.422 4.762 4.340 0.001 0.000 0.274 82 R C -1.676 174.581 176.300 -0.071 0.000 1.029 82 R CA -0.785 55.284 56.100 -0.051 0.000 0.880 82 R CB 1.068 31.337 30.300 -0.051 0.000 1.264 82 R HN 0.475 nan 8.270 nan 0.000 0.465 83 D N 1.692 122.031 120.400 -0.101 0.000 2.380 83 D HA 0.412 5.053 4.640 0.001 0.000 0.230 83 D C -0.790 175.404 176.300 -0.177 0.000 1.154 83 D CA -0.093 53.822 54.000 -0.141 0.000 0.859 83 D CB 1.095 41.799 40.800 -0.160 0.000 1.045 83 D HN 0.531 nan 8.370 nan 0.000 0.495 84 V N 1.403 121.205 119.914 -0.187 0.000 3.036 84 V HA 0.253 4.374 4.120 0.001 0.000 0.280 84 V C -1.210 174.787 176.094 -0.163 0.000 1.497 84 V CA -1.251 60.914 62.300 -0.225 0.000 0.982 84 V CB 0.245 31.985 31.823 -0.137 0.000 1.171 84 V HN 0.223 nan 8.190 nan 0.000 0.444 85 Y N 0.991 121.229 120.300 -0.103 0.000 2.526 85 Y HA 0.394 4.944 4.550 0.001 0.000 0.330 85 Y C 1.069 176.904 175.900 -0.108 0.000 1.156 85 Y CA -0.171 57.859 58.100 -0.117 0.000 1.419 85 Y CB 0.410 38.760 38.460 -0.183 0.000 1.250 85 Y HN 0.742 nan 8.280 nan 0.000 0.540 86 E N 2.734 122.982 120.200 0.081 0.000 1.932 86 E HA 0.162 4.512 4.350 0.001 0.000 0.259 86 E C 0.534 177.164 176.600 0.051 0.000 1.099 86 E CA -0.164 56.260 56.400 0.040 0.000 0.970 86 E CB 0.364 30.083 29.700 0.031 0.000 1.143 86 E HN 0.558 nan 8.360 nan 0.000 0.441 87 V N 2.353 122.303 119.914 0.061 0.000 2.295 87 V HA -0.154 3.966 4.120 0.001 0.000 0.246 87 V C 0.599 176.757 176.094 0.107 0.000 1.049 87 V CA 1.241 63.592 62.300 0.085 0.000 1.024 87 V CB -0.275 31.672 31.823 0.205 0.000 0.648 87 V HN 0.437 nan 8.190 nan 0.000 0.447 88 L N 0.352 121.667 121.223 0.153 0.000 2.639 88 L HA 0.502 4.843 4.340 0.001 0.000 0.264 88 L C -1.615 175.328 176.870 0.120 0.000 0.948 88 L CA -0.569 54.349 54.840 0.130 0.000 0.912 88 L CB 1.616 43.764 42.059 0.148 0.000 1.294 88 L HN -0.009 nan 8.230 nan 0.000 0.412 89 D N 5.146 125.591 120.400 0.075 0.000 2.443 89 D HA 0.312 4.952 4.640 0.001 0.000 0.239 89 D C 0.140 176.478 176.300 0.062 0.000 1.136 89 D CA 0.627 54.666 54.000 0.064 0.000 0.879 89 D CB 1.078 41.903 40.800 0.043 0.000 1.195 89 D HN 0.560 nan 8.370 nan 0.000 0.443 90 L N 1.887 123.148 121.223 0.065 0.000 3.030 90 L HA 0.245 4.585 4.340 0.001 0.000 0.252 90 L C 1.024 177.920 176.870 0.042 0.000 1.316 90 L CA -0.322 54.550 54.840 0.053 0.000 0.975 90 L CB -0.244 41.856 42.059 0.068 0.000 1.357 90 L HN 0.279 nan 8.230 nan 0.000 0.534 91 N N 1.148 119.869 118.700 0.035 0.000 2.678 91 N HA -0.040 4.701 4.740 0.001 0.000 0.223 91 N C 1.346 176.871 175.510 0.025 0.000 1.455 91 N CA 0.153 53.221 53.050 0.030 0.000 0.907 91 N CB 0.306 38.807 38.487 0.024 0.000 1.239 91 N HN 0.623 nan 8.380 nan 0.000 0.497 92 I N -0.585 120.001 120.570 0.026 0.000 2.400 92 I HA -0.098 4.073 4.170 0.001 0.000 0.248 92 I C 0.701 176.835 176.117 0.029 0.000 1.109 92 I CA 0.753 62.067 61.300 0.022 0.000 1.425 92 I CB 0.231 38.242 38.000 0.017 0.000 1.094 92 I HN 0.001 nan 8.210 nan 0.000 0.425 93 S N 2.607 118.329 115.700 0.038 0.000 3.122 93 S HA 0.156 4.626 4.470 0.001 0.000 0.249 93 S C 0.385 175.013 174.600 0.047 0.000 1.334 93 S CA -0.154 58.072 58.200 0.044 0.000 1.251 93 S CB -0.841 62.390 63.200 0.053 0.000 1.034 93 S HN 0.405 nan 8.310 nan 0.000 0.478 94 K N 0.409 120.836 120.400 0.044 0.000 2.132 94 K HA 0.716 5.036 4.320 0.001 0.000 0.240 94 K C 0.486 177.125 176.600 0.064 0.000 1.036 94 K CA -0.079 56.240 56.287 0.053 0.000 0.888 94 K CB -0.535 31.992 32.500 0.045 0.000 1.071 94 K HN 1.234 nan 8.250 nan 0.000 0.502 95 C N -1.179 118.176 119.300 0.092 0.000 2.499 95 C HA 0.372 4.832 4.460 0.001 0.000 0.225 95 C C -1.041 174.061 174.990 0.186 0.000 1.047 95 C CA 0.054 59.145 59.018 0.122 0.000 1.156 95 C CB -0.803 26.975 27.740 0.063 0.000 1.274 95 C HN 2.264 nan 8.230 nan 0.000 0.493 96 H N 0.779 119.875 119.070 0.043 0.000 2.887 96 H HA 0.704 5.260 4.556 0.000 0.000 0.290 96 H C -2.206 173.140 175.328 0.031 0.000 1.429 96 H CA -0.133 55.944 56.048 0.049 0.000 1.137 96 H CB 0.985 30.815 29.762 0.113 0.000 1.824 96 H HN 1.443 nan 8.280 nan 0.000 0.520 97 L N 1.575 122.794 121.223 -0.007 0.000 2.295 97 L HA 0.761 5.102 4.340 0.001 0.000 0.285 97 L C -0.605 176.220 176.870 -0.076 0.000 1.035 97 L CA 0.171 54.944 54.840 -0.111 0.000 0.806 97 L CB 0.788 42.786 42.059 -0.101 0.000 1.214 97 L HN 0.899 nan 8.230 nan 0.000 0.426 98 A N 4.045 126.799 122.820 -0.110 0.000 2.556 98 A HA 0.742 5.062 4.320 0.001 0.000 0.294 98 A C -1.502 176.095 177.584 0.021 0.000 1.091 98 A CA -0.635 51.389 52.037 -0.021 0.000 0.704 98 A CB 1.600 20.630 19.000 0.049 0.000 1.300 98 A HN 0.390 nan 8.150 nan 0.000 0.406 99 V N 1.280 121.237 119.914 0.073 0.000 2.432 99 V HA 0.613 4.733 4.120 0.001 0.000 0.271 99 V C 0.593 176.752 176.094 0.109 0.000 1.046 99 V CA 0.747 63.154 62.300 0.179 0.000 0.945 99 V CB 0.427 32.474 31.823 0.374 0.000 0.992 99 V HN 1.389 nan 8.190 nan 0.000 0.471 100 A N 3.971 126.821 122.820 0.049 0.000 2.564 100 A HA 1.063 5.383 4.320 0.001 0.000 0.288 100 A C -0.065 177.480 177.584 -0.065 0.000 1.164 100 A CA -0.067 51.968 52.037 -0.003 0.000 0.712 100 A CB 2.145 21.147 19.000 0.003 0.000 1.303 100 A HN 1.220 nan 8.150 nan 0.000 0.418 101 G N -1.200 107.548 108.800 -0.086 0.000 2.561 101 G HA2 0.532 4.493 3.960 0.001 0.000 0.310 101 G HA3 0.532 4.493 3.960 0.001 0.000 0.310 101 G C -1.635 173.211 174.900 -0.090 0.000 1.292 101 G CA -0.747 44.277 45.100 -0.125 0.000 0.811 101 G HN 0.758 nan 8.290 nan 0.000 0.482 102 L N 1.599 122.765 121.223 -0.093 0.000 2.375 102 L HA 0.329 4.669 4.340 0.001 0.000 0.271 102 L C -1.113 175.724 176.870 -0.055 0.000 1.107 102 L CA -1.590 53.213 54.840 -0.062 0.000 0.806 102 L CB 1.899 43.926 42.059 -0.054 0.000 1.146 102 L HN 0.331 nan 8.230 nan 0.000 0.447 103 P HA -0.264 nan 4.420 nan 0.000 0.215 103 P C -0.191 177.095 177.300 -0.023 0.000 0.896 103 P CA 1.716 64.803 63.100 -0.023 0.000 1.030 103 P CB 0.064 31.755 31.700 -0.016 0.000 0.731 104 N N -2.042 116.646 118.700 -0.020 0.000 2.761 104 N HA 0.178 4.919 4.740 0.001 0.000 0.317 104 N C -0.959 174.540 175.510 -0.019 0.000 1.546 104 N CA -0.033 53.008 53.050 -0.014 0.000 1.015 104 N CB -0.228 38.257 38.487 -0.005 0.000 1.343 104 N HN 0.189 nan 8.380 nan 0.000 0.504 105 T N -2.288 112.244 114.554 -0.037 0.000 2.792 105 T HA 0.510 4.860 4.350 0.001 0.000 0.280 105 T C -0.218 174.443 174.700 -0.065 0.000 0.990 105 T CA -1.020 61.053 62.100 -0.046 0.000 0.960 105 T CB 1.834 70.664 68.868 -0.063 0.000 0.939 105 T HN 0.113 nan 8.240 nan 0.000 0.439 106 D N 1.536 121.918 120.400 -0.030 0.000 2.478 106 D HA 0.254 4.894 4.640 0.001 0.000 0.263 106 D C -0.210 176.082 176.300 -0.013 0.000 1.153 106 D CA -1.154 52.838 54.000 -0.013 0.000 1.038 106 D CB 0.262 41.104 40.800 0.070 0.000 1.120 106 D HN 0.697 nan 8.370 nan 0.000 0.564 107 W N -0.145 121.169 121.300 0.023 0.000 2.187 107 W HA 0.169 4.830 4.660 0.002 0.000 0.348 107 W C 1.335 177.855 176.519 0.002 0.000 1.282 107 W CA 0.005 57.358 57.345 0.014 0.000 1.271 107 W CB 0.441 29.912 29.460 0.019 0.000 1.170 107 W HN 0.105 nan 8.180 nan 0.000 0.583 108 S N 1.545 117.474 115.700 0.381 0.000 2.562 108 S HA 0.169 4.639 4.470 0.001 0.000 0.281 108 S C 1.239 175.931 174.600 0.153 0.000 1.333 108 S CA 0.290 58.610 58.200 0.200 0.000 1.052 108 S CB 0.774 64.074 63.200 0.165 0.000 0.884 108 S HN 0.663 nan 8.310 nan 0.000 0.506 109 G N 3.412 112.265 108.800 0.089 0.000 2.414 109 G HA2 -0.008 3.953 3.960 0.001 0.000 0.215 109 G HA3 -0.008 3.953 3.960 0.001 0.000 0.215 109 G C 0.228 175.144 174.900 0.027 0.000 1.188 109 G CA 0.663 45.794 45.100 0.052 0.000 0.783 109 G HN 0.629 nan 8.290 nan 0.000 0.537 110 V N 0.075 120.005 119.914 0.027 0.000 2.612 110 V HA 0.634 4.754 4.120 0.001 0.000 0.301 110 V C 1.008 177.112 176.094 0.016 0.000 1.046 110 V CA -0.383 61.923 62.300 0.010 0.000 0.946 110 V CB 1.029 32.856 31.823 0.008 0.000 1.003 110 V HN 1.152 nan 8.190 nan 0.000 0.459 111 A N 3.781 126.598 122.820 -0.005 0.000 2.560 111 A HA -0.102 4.219 4.320 0.001 0.000 0.299 111 A C -1.596 176.003 177.584 0.025 0.000 1.484 111 A CA 0.146 52.180 52.037 -0.006 0.000 0.749 111 A CB -1.923 17.077 19.000 0.000 0.000 1.072 111 A HN 0.685 nan 8.150 nan 0.000 0.426 112 P HA 0.265 nan 4.420 nan 0.000 0.265 112 P C -0.003 177.363 177.300 0.109 0.000 1.193 112 P CA 0.627 63.818 63.100 0.152 0.000 0.765 112 P CB 0.397 32.083 31.700 -0.023 0.000 0.823 113 R N 1.846 122.498 120.500 0.253 0.000 2.771 113 R HA 0.805 5.145 4.340 0.001 0.000 0.274 113 R C -1.189 175.182 176.300 0.117 0.000 0.987 113 R CA -1.163 54.996 56.100 0.099 0.000 0.908 113 R CB 1.068 31.397 30.300 0.048 0.000 1.213 113 R HN 0.170 nan 8.270 nan 0.000 0.468 114 I N 1.314 121.901 120.570 0.028 0.000 2.466 114 I HA 0.432 4.603 4.170 0.001 0.000 0.289 114 I C -0.399 175.731 176.117 0.021 0.000 1.026 114 I CA -0.471 60.853 61.300 0.039 0.000 1.078 114 I CB 2.166 40.209 38.000 0.071 0.000 1.249 114 I HN 0.888 nan 8.210 nan 0.000 0.429 115 A N 4.031 126.856 122.820 0.008 0.000 2.309 115 A HA 0.846 5.166 4.320 0.001 0.000 0.298 115 A C -0.062 177.516 177.584 -0.010 0.000 1.165 115 A CA -0.162 51.868 52.037 -0.011 0.000 0.821 115 A CB 0.881 19.864 19.000 -0.028 0.000 1.102 115 A HN 0.672 nan 8.150 nan 0.000 0.500 116 T N 0.532 115.061 114.554 -0.042 0.000 2.840 116 T HA 0.337 4.688 4.350 0.001 0.000 0.317 116 T C 0.365 174.916 174.700 -0.247 0.000 1.401 116 T CA -0.565 61.468 62.100 -0.113 0.000 1.028 116 T CB 1.066 69.929 68.868 -0.007 0.000 1.317 116 T HN 0.600 nan 8.240 nan 0.000 0.495 117 K N 0.863 120.915 120.400 -0.580 0.000 2.366 117 K HA 0.058 4.378 4.320 0.001 0.000 0.198 117 K C -0.379 175.860 176.600 -0.602 0.000 1.044 117 K CA 0.940 56.803 56.287 -0.707 0.000 0.973 117 K CB 0.033 31.907 32.500 -1.042 0.000 0.767 117 K HN 0.480 nan 8.250 nan 0.000 0.475 118 Y N 0.660 120.985 120.300 0.042 0.000 2.836 118 Y HA 0.217 4.767 4.550 -0.000 0.000 0.359 118 Y C -1.967 173.975 175.900 0.069 0.000 1.060 118 Y CA -3.355 54.773 58.100 0.046 0.000 1.161 118 Y CB 0.278 38.761 38.460 0.039 0.000 1.225 118 Y HN -0.049 nan 8.280 nan 0.000 0.621 119 P HA -0.214 nan 4.420 nan 0.000 0.214 119 P C 0.804 178.195 177.300 0.152 0.000 1.163 119 P CA 1.842 65.022 63.100 0.133 0.000 0.883 119 P CB 0.366 32.115 31.700 0.081 0.000 0.788 120 N N 1.206 119.986 118.700 0.134 0.000 2.155 120 N HA -0.246 4.495 4.740 0.001 0.000 0.183 120 N C 1.758 177.340 175.510 0.120 0.000 0.905 120 N CA 2.799 55.916 53.050 0.112 0.000 0.890 120 N CB -2.231 36.314 38.487 0.097 0.000 1.046 120 N HN 0.260 nan 8.380 nan 0.000 0.818 121 V N -2.415 117.579 119.914 0.133 0.000 2.270 121 V HA 0.092 4.212 4.120 0.001 0.000 0.245 121 V C 2.562 178.759 176.094 0.172 0.000 1.043 121 V CA 2.229 64.594 62.300 0.107 0.000 1.014 121 V CB -1.502 30.348 31.823 0.046 0.000 0.645 121 V HN 0.560 nan 8.190 nan 0.000 0.447 122 A N 1.941 124.913 122.820 0.252 0.000 1.859 122 A HA -0.242 4.078 4.320 0.001 0.000 0.217 122 A C 2.660 180.520 177.584 0.460 0.000 1.198 122 A CA 3.640 55.920 52.037 0.405 0.000 0.629 122 A CB -1.440 17.843 19.000 0.472 0.000 0.830 122 A HN 1.052 nan 8.150 nan 0.000 0.446 123 S N 0.009 115.904 115.700 0.325 0.000 2.369 123 S HA -0.254 4.217 4.470 0.001 0.000 0.225 123 S C 2.055 176.773 174.600 0.197 0.000 1.043 123 S CA 2.161 60.511 58.200 0.250 0.000 1.074 123 S CB -1.183 62.106 63.200 0.148 0.000 0.962 123 S HN 0.511 nan 8.310 nan 0.000 0.433 124 S N 1.108 116.894 115.700 0.144 0.000 2.374 124 S HA -0.136 4.334 4.470 0.001 0.000 0.227 124 S C 1.583 176.234 174.600 0.085 0.000 1.037 124 S CA 1.528 59.785 58.200 0.095 0.000 1.024 124 S CB -0.824 62.421 63.200 0.075 0.000 0.861 124 S HN 0.672 nan 8.310 nan 0.000 0.456 125 Y N 1.642 121.901 120.300 -0.068 0.000 2.128 125 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 125 Y C 1.675 177.399 175.900 -0.294 0.000 1.154 125 Y CA 1.201 59.154 58.100 -0.244 0.000 1.149 125 Y CB -0.759 37.441 38.460 -0.434 0.000 0.976 125 Y HN 0.250 nan 8.280 nan 0.000 0.505 126 F N -0.172 119.640 119.950 -0.231 0.000 2.512 126 F HA 0.098 4.624 4.527 -0.001 0.000 0.296 126 F C 2.579 178.268 175.800 -0.185 0.000 1.110 126 F CA 1.133 58.935 58.000 -0.330 0.000 1.446 126 F CB -0.543 38.340 39.000 -0.195 0.000 1.092 126 F HN -0.081 nan 8.300 nan 0.000 0.554 127 R N 1.061 121.595 120.500 0.058 0.000 2.189 127 R HA -0.152 4.189 4.340 0.001 0.000 0.218 127 R C 1.681 177.973 176.300 -0.014 0.000 1.074 127 R CA 1.717 57.833 56.100 0.026 0.000 0.991 127 R CB -0.033 30.294 30.300 0.045 0.000 0.883 127 R HN 0.393 nan 8.270 nan 0.000 0.457 128 E N -1.344 118.828 120.200 -0.047 0.000 2.372 128 E HA -0.060 4.290 4.350 0.001 0.000 0.201 128 E C 1.657 178.201 176.600 -0.093 0.000 0.938 128 E CA 0.153 56.524 56.400 -0.048 0.000 0.944 128 E CB -0.160 29.532 29.700 -0.013 0.000 0.937 128 E HN 0.105 nan 8.360 nan 0.000 0.495 129 Q N 0.475 120.151 119.800 -0.207 0.000 2.297 129 Q HA 0.167 4.508 4.340 0.001 0.000 0.204 129 Q C 1.265 177.178 176.000 -0.145 0.000 0.962 129 Q CA 1.716 57.371 55.803 -0.247 0.000 0.879 129 Q CB -0.034 28.351 28.738 -0.589 0.000 0.947 129 Q HN 0.505 nan 8.270 nan 0.000 0.462 130 G N -0.699 108.038 108.800 -0.105 0.000 2.238 130 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 130 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 130 G C -0.335 174.522 174.900 -0.073 0.000 0.996 130 G CA 0.046 45.103 45.100 -0.072 0.000 0.632 130 G HN 0.336 nan 8.290 nan 0.000 0.503 131 E N 1.552 121.706 120.200 -0.077 0.000 2.299 131 E HA 0.485 4.835 4.350 0.001 0.000 0.272 131 E C 0.289 176.829 176.600 -0.100 0.000 1.043 131 E CA 0.094 56.429 56.400 -0.108 0.000 0.895 131 E CB 0.538 30.166 29.700 -0.119 0.000 1.011 131 E HN 0.455 nan 8.360 nan 0.000 0.432 132 Q N 1.766 121.496 119.800 -0.117 0.000 2.409 132 Q HA 0.210 4.551 4.340 0.001 0.000 0.240 132 Q C -0.336 175.562 176.000 -0.169 0.000 1.226 132 Q CA 0.004 55.742 55.803 -0.108 0.000 0.895 132 Q CB 0.383 29.071 28.738 -0.084 0.000 1.491 132 Q HN 0.293 nan 8.270 nan 0.000 0.509 133 V N 1.577 121.369 119.914 -0.205 0.000 3.284 133 V HA 0.479 4.600 4.120 0.001 0.000 0.309 133 V C -0.846 175.134 176.094 -0.191 0.000 1.190 133 V CA -0.838 61.275 62.300 -0.311 0.000 1.038 133 V CB 2.290 33.707 31.823 -0.676 0.000 1.198 133 V HN 0.793 nan 8.190 nan 0.000 0.465 134 E N 1.591 121.687 120.200 -0.173 0.000 2.373 134 E HA 0.426 4.776 4.350 0.001 0.000 0.251 134 E C -1.863 174.698 176.600 -0.064 0.000 0.923 134 E CA -0.502 55.847 56.400 -0.084 0.000 0.798 134 E CB 1.170 30.840 29.700 -0.051 0.000 1.303 134 E HN 0.503 nan 8.360 nan 0.000 0.412 135 I N 4.841 125.387 120.570 -0.040 0.000 2.392 135 I HA 0.391 4.562 4.170 0.001 0.000 0.295 135 I C -0.173 175.947 176.117 0.005 0.000 0.985 135 I CA -0.465 60.831 61.300 -0.006 0.000 1.221 135 I CB 1.413 39.439 38.000 0.042 0.000 1.366 135 I HN 0.449 nan 8.210 nan 0.000 0.467 136 I N 5.717 126.290 120.570 0.005 0.000 2.439 136 I HA 0.316 4.487 4.170 0.001 0.000 0.283 136 I C -0.323 175.787 176.117 -0.011 0.000 1.023 136 I CA -1.023 60.275 61.300 -0.004 0.000 1.100 136 I CB 1.314 39.308 38.000 -0.010 0.000 1.238 136 I HN 0.593 nan 8.210 nan 0.000 0.445 137 K N 5.884 126.277 120.400 -0.012 0.000 2.368 137 K HA 0.541 4.862 4.320 0.001 0.000 0.282 137 K C -1.181 175.392 176.600 -0.045 0.000 1.035 137 K CA -0.374 55.895 56.287 -0.029 0.000 0.973 137 K CB 1.413 33.904 32.500 -0.014 0.000 0.957 137 K HN 0.308 nan 8.250 nan 0.000 0.474 138 L N 3.082 124.258 121.223 -0.078 0.000 2.401 138 L HA 0.289 4.629 4.340 0.001 0.000 0.266 138 L C -0.377 176.433 176.870 -0.100 0.000 0.991 138 L CA -0.442 54.352 54.840 -0.077 0.000 0.818 138 L CB 2.006 44.019 42.059 -0.077 0.000 1.321 138 L HN 0.773 nan 8.230 nan 0.000 0.413 139 N N 1.243 119.901 118.700 -0.071 0.000 2.280 139 N HA 0.495 5.235 4.740 0.001 0.000 0.192 139 N C 0.080 175.552 175.510 -0.064 0.000 1.109 139 N CA 0.539 53.550 53.050 -0.066 0.000 0.855 139 N CB 0.664 39.127 38.487 -0.040 0.000 0.974 139 N HN 0.750 nan 8.380 nan 0.000 0.482 140 G N -2.233 106.526 108.800 -0.068 0.000 2.315 140 G HA2 0.256 4.216 3.960 0.001 0.000 0.294 140 G HA3 0.256 4.216 3.960 0.001 0.000 0.294 140 G C -1.091 173.779 174.900 -0.049 0.000 1.300 140 G CA -0.544 44.523 45.100 -0.055 0.000 0.843 140 G HN -0.074 nan 8.290 nan 0.000 0.527 141 S N -0.888 114.790 115.700 -0.037 0.000 3.628 141 S HA -0.183 4.287 4.470 0.001 0.000 0.373 141 S C 1.480 176.057 174.600 -0.037 0.000 0.968 141 S CA 0.897 59.078 58.200 -0.032 0.000 1.215 141 S CB -1.411 61.773 63.200 -0.027 0.000 0.912 141 S HN 0.760 nan 8.310 nan 0.000 0.495 142 I N 0.353 120.896 120.570 -0.044 0.000 2.617 142 I HA -0.165 4.005 4.170 0.001 0.000 0.256 142 I C 2.233 178.327 176.117 -0.037 0.000 1.167 142 I CA 1.115 62.386 61.300 -0.048 0.000 1.469 142 I CB -0.239 37.724 38.000 -0.060 0.000 1.098 142 I HN 0.355 nan 8.210 nan 0.000 0.436 143 E N 1.407 121.589 120.200 -0.030 0.000 2.147 143 E HA -0.262 4.088 4.350 0.001 0.000 0.199 143 E C 2.155 178.737 176.600 -0.029 0.000 1.005 143 E CA 1.124 57.507 56.400 -0.028 0.000 0.810 143 E CB -0.549 29.138 29.700 -0.022 0.000 0.736 143 E HN 0.444 nan 8.360 nan 0.000 0.460 144 L N 0.144 121.351 121.223 -0.028 0.000 2.042 144 L HA -0.260 4.080 4.340 0.001 0.000 0.210 144 L C 2.231 179.084 176.870 -0.029 0.000 1.076 144 L CA 1.439 56.264 54.840 -0.026 0.000 0.749 144 L CB -0.481 41.563 42.059 -0.025 0.000 0.893 144 L HN 0.281 nan 8.230 nan 0.000 0.432 145 A N 0.909 123.710 122.820 -0.032 0.000 1.859 145 A HA -0.220 4.101 4.320 0.001 0.000 0.218 145 A C -0.123 177.439 177.584 -0.036 0.000 1.209 145 A CA 2.397 54.414 52.037 -0.033 0.000 0.639 145 A CB -2.201 16.777 19.000 -0.036 0.000 0.835 145 A HN 0.413 nan 8.150 nan 0.000 0.450 146 P HA -0.139 nan 4.420 nan 0.000 0.215 146 P C 1.703 178.979 177.300 -0.040 0.000 1.157 146 P CA 1.160 64.229 63.100 -0.052 0.000 0.863 146 P CB -0.290 31.370 31.700 -0.066 0.000 0.787 147 L N -0.521 120.681 121.223 -0.034 0.000 2.010 147 L HA -0.190 4.151 4.340 0.001 0.000 0.219 147 L C 2.389 179.244 176.870 -0.024 0.000 1.077 147 L CA 1.795 56.619 54.840 -0.027 0.000 0.773 147 L CB -0.804 41.241 42.059 -0.023 0.000 0.892 147 L HN -0.095 nan 8.230 nan 0.000 0.436 148 I N -0.734 119.822 120.570 -0.023 0.000 3.855 148 I HA 0.126 4.296 4.170 0.001 0.000 0.327 148 I C 1.387 177.493 176.117 -0.019 0.000 1.359 148 I CA 0.557 61.846 61.300 -0.019 0.000 1.142 148 I CB -0.652 37.338 38.000 -0.016 0.000 1.041 148 I HN 0.499 nan 8.210 nan 0.000 0.403 149 G N 1.898 110.683 108.800 -0.024 0.000 2.153 149 G HA2 -0.325 3.635 3.960 0.001 0.000 0.252 149 G HA3 -0.325 3.635 3.960 0.001 0.000 0.252 149 G C 0.905 175.794 174.900 -0.018 0.000 0.994 149 G CA 0.518 45.604 45.100 -0.022 0.000 0.698 149 G HN 0.385 nan 8.290 nan 0.000 0.521 150 L N -0.030 121.181 121.223 -0.020 0.000 2.021 150 L HA 0.417 4.757 4.340 0.001 0.000 0.215 150 L C 1.485 178.347 176.870 -0.014 0.000 1.074 150 L CA 3.255 58.085 54.840 -0.017 0.000 0.760 150 L CB -0.324 41.723 42.059 -0.020 0.000 0.889 150 L HN 1.539 nan 8.230 nan 0.000 0.433 151 A N -1.952 120.855 122.820 -0.022 0.000 2.566 151 A HA 0.481 4.801 4.320 0.001 0.000 0.297 151 A C 0.029 177.581 177.584 -0.054 0.000 1.059 151 A CA -0.030 51.995 52.037 -0.021 0.000 0.691 151 A CB 0.571 19.563 19.000 -0.013 0.000 1.282 151 A HN 0.286 nan 8.150 nan 0.000 0.401 152 D N 0.743 121.097 120.400 -0.076 0.000 2.348 152 D HA 0.050 4.690 4.640 0.001 0.000 0.216 152 D C 0.362 176.504 176.300 -0.263 0.000 0.970 152 D CA 0.860 54.769 54.000 -0.151 0.000 0.889 152 D CB 0.198 40.907 40.800 -0.152 0.000 0.912 152 D HN 0.274 nan 8.370 nan 0.000 0.524 153 R N 0.837 121.185 120.500 -0.254 0.000 2.533 153 R HA 0.410 4.750 4.340 0.001 0.000 0.288 153 R C -0.580 175.674 176.300 -0.077 0.000 1.039 153 R CA -0.629 55.303 56.100 -0.280 0.000 0.909 153 R CB 1.756 31.689 30.300 -0.610 0.000 1.195 153 R HN 0.186 nan 8.270 nan 0.000 0.438 154 I N -0.764 119.784 120.570 -0.036 0.000 2.488 154 I HA 0.508 4.679 4.170 0.001 0.000 0.299 154 I C -0.150 176.025 176.117 0.096 0.000 0.984 154 I CA -0.993 60.318 61.300 0.019 0.000 1.250 154 I CB 1.640 39.635 38.000 -0.008 0.000 1.389 154 I HN 0.032 nan 8.210 nan 0.000 0.488 155 V N 4.833 124.838 119.914 0.151 0.000 2.370 155 V HA 0.482 4.603 4.120 0.001 0.000 0.279 155 V C -0.542 175.651 176.094 0.165 0.000 1.029 155 V CA 0.298 62.723 62.300 0.209 0.000 0.870 155 V CB 0.896 32.916 31.823 0.328 0.000 0.984 155 V HN 0.898 nan 8.190 nan 0.000 0.451 156 D N 2.847 123.329 120.400 0.137 0.000 2.710 156 D HA 0.399 5.039 4.640 0.001 0.000 0.276 156 D C -0.995 175.349 176.300 0.073 0.000 1.267 156 D CA -0.563 53.536 54.000 0.165 0.000 0.772 156 D CB 1.570 42.415 40.800 0.076 0.000 1.299 156 D HN 0.344 nan 8.370 nan 0.000 0.421 157 I N 1.517 122.154 120.570 0.111 0.000 2.436 157 I HA 0.376 4.546 4.170 0.001 0.000 0.289 157 I C 0.039 176.119 176.117 -0.062 0.000 1.083 157 I CA 0.168 61.460 61.300 -0.012 0.000 1.372 157 I CB 0.759 38.783 38.000 0.039 0.000 1.408 157 I HN 0.064 nan 8.210 nan 0.000 0.516 158 V N 5.221 125.022 119.914 -0.187 0.000 3.167 158 V HA 0.434 4.554 4.120 0.001 0.000 0.310 158 V C 0.246 176.250 176.094 -0.151 0.000 1.207 158 V CA -0.484 61.735 62.300 -0.135 0.000 1.059 158 V CB 2.705 34.469 31.823 -0.097 0.000 1.079 158 V HN 0.774 nan 8.190 nan 0.000 0.446 159 S N 0.660 116.337 115.700 -0.037 0.000 2.622 159 S HA 0.075 4.546 4.470 0.001 0.000 0.251 159 S C 0.930 175.607 174.600 0.128 0.000 1.402 159 S CA 0.659 58.882 58.200 0.038 0.000 0.972 159 S CB 0.603 63.830 63.200 0.044 0.000 0.913 159 S HN 0.938 nan 8.310 nan 0.000 0.573 160 T N 0.100 114.790 114.554 0.227 0.000 3.098 160 T HA 0.217 4.568 4.350 0.001 0.000 0.246 160 T C 2.008 176.784 174.700 0.128 0.000 0.983 160 T CA 0.301 62.599 62.100 0.330 0.000 1.094 160 T CB -0.938 68.081 68.868 0.252 0.000 1.035 160 T HN 0.689 nan 8.240 nan 0.000 0.456 161 G N 2.675 111.519 108.800 0.073 0.000 2.878 161 G HA2 -0.324 3.637 3.960 0.001 0.000 0.267 161 G HA3 -0.324 3.637 3.960 0.001 0.000 0.267 161 G C 0.580 175.496 174.900 0.028 0.000 1.104 161 G CA 1.946 47.067 45.100 0.035 0.000 0.746 161 G HN 0.723 nan 8.290 nan 0.000 0.696 162 Q N -3.437 116.387 119.800 0.041 0.000 2.683 162 Q HA 0.517 4.858 4.340 0.001 0.000 0.302 162 Q C 0.617 176.646 176.000 0.048 0.000 1.042 162 Q CA 0.113 55.936 55.803 0.034 0.000 0.773 162 Q CB 0.939 29.691 28.738 0.022 0.000 1.508 162 Q HN 0.031 nan 8.270 nan 0.000 0.459 163 T N -0.320 114.257 114.554 0.039 0.000 3.085 163 T HA 0.233 4.583 4.350 0.001 0.000 0.263 163 T C 0.345 175.068 174.700 0.038 0.000 1.127 163 T CA 0.282 62.410 62.100 0.046 0.000 1.103 163 T CB -0.213 68.677 68.868 0.036 0.000 0.921 163 T HN 0.364 nan 8.240 nan 0.000 0.510 164 L N 3.015 124.255 121.223 0.029 0.000 2.297 164 L HA 0.398 4.739 4.340 0.001 0.000 0.277 164 L C 0.272 177.153 176.870 0.018 0.000 1.040 164 L CA -0.726 54.125 54.840 0.018 0.000 0.867 164 L CB 1.064 43.131 42.059 0.012 0.000 1.244 164 L HN -0.017 nan 8.230 nan 0.000 0.433 165 K N 1.446 121.855 120.400 0.014 0.000 2.285 165 K HA -0.043 4.278 4.320 0.001 0.000 0.255 165 K C 0.779 177.382 176.600 0.005 0.000 1.000 165 K CA -0.334 55.958 56.287 0.008 0.000 0.887 165 K CB 0.709 33.206 32.500 -0.004 0.000 0.997 165 K HN 0.369 nan 8.250 nan 0.000 0.510 166 E N 1.190 121.393 120.200 0.004 0.000 2.097 166 E HA -0.212 4.138 4.350 0.001 0.000 0.196 166 E C 1.278 177.878 176.600 0.000 0.000 1.000 166 E CA 1.348 57.751 56.400 0.004 0.000 0.804 166 E CB -0.244 29.459 29.700 0.005 0.000 0.740 166 E HN 0.434 nan 8.360 nan 0.000 0.454 167 N N -0.108 118.590 118.700 -0.003 0.000 2.405 167 N HA -0.152 4.588 4.740 0.001 0.000 0.189 167 N C 1.210 176.716 175.510 -0.008 0.000 1.021 167 N CA 1.469 54.515 53.050 -0.007 0.000 0.891 167 N CB -0.175 38.305 38.487 -0.012 0.000 0.955 167 N HN 0.386 nan 8.380 nan 0.000 0.443 168 G N -0.467 108.330 108.800 -0.006 0.000 2.159 168 G HA2 -0.263 3.697 3.960 0.001 0.000 0.256 168 G HA3 -0.263 3.697 3.960 0.001 0.000 0.256 168 G C 0.168 175.061 174.900 -0.011 0.000 0.977 168 G CA 0.296 45.392 45.100 -0.007 0.000 0.652 168 G HN 0.277 nan 8.290 nan 0.000 0.531 169 L N -1.283 119.933 121.223 -0.012 0.000 2.891 169 L HA 0.909 5.250 4.340 0.001 0.000 0.216 169 L C 0.495 177.359 176.870 -0.010 0.000 1.209 169 L CA -0.962 53.868 54.840 -0.018 0.000 0.957 169 L CB 1.476 43.522 42.059 -0.022 0.000 1.876 169 L HN 0.215 nan 8.230 nan 0.000 0.532 170 V N -0.005 119.902 119.914 -0.011 0.000 2.823 170 V HA 0.178 4.298 4.120 0.001 0.000 0.296 170 V C -1.071 175.030 176.094 0.011 0.000 1.250 170 V CA -0.546 61.755 62.300 0.002 0.000 0.939 170 V CB 2.050 33.870 31.823 -0.005 0.000 1.062 170 V HN 0.708 nan 8.190 nan 0.000 0.433 171 E N 3.899 124.123 120.200 0.040 0.000 2.351 171 E HA 0.182 4.533 4.350 0.001 0.000 0.266 171 E C 0.312 176.959 176.600 0.078 0.000 1.031 171 E CA 0.188 56.632 56.400 0.073 0.000 0.911 171 E CB 1.502 31.279 29.700 0.129 0.000 0.986 171 E HN 0.767 nan 8.360 nan 0.000 0.446 172 T N 2.805 117.408 114.554 0.083 0.000 2.953 172 T HA -0.032 4.319 4.350 0.001 0.000 0.247 172 T C 0.170 174.975 174.700 0.174 0.000 1.029 172 T CA 0.598 62.759 62.100 0.101 0.000 1.144 172 T CB 0.268 69.173 68.868 0.062 0.000 0.870 172 T HN 0.395 nan 8.240 nan 0.000 0.446 173 E N 0.925 121.246 120.200 0.202 0.000 2.448 173 E HA 0.215 4.566 4.350 0.001 0.000 0.288 173 E C -1.320 175.364 176.600 0.140 0.000 0.936 173 E CA -0.393 56.139 56.400 0.220 0.000 0.809 173 E CB 0.730 30.636 29.700 0.342 0.000 1.408 173 E HN 0.442 nan 8.360 nan 0.000 0.393 174 H N 4.332 123.441 119.070 0.065 0.000 2.998 174 H HA -0.014 4.543 4.556 0.002 0.000 0.353 174 H C 0.826 176.077 175.328 -0.130 0.000 1.099 174 H CA 1.483 57.549 56.048 0.031 0.000 1.393 174 H CB 0.617 30.369 29.762 -0.016 0.000 1.343 174 H HN 0.555 nan 8.280 nan 0.000 0.609 175 I N -0.309 119.628 120.570 -1.056 0.000 3.481 175 I HA 0.209 4.380 4.170 0.001 0.000 0.267 175 I C -0.179 175.449 176.117 -0.814 0.000 1.044 175 I CA -0.403 60.350 61.300 -0.911 0.000 1.902 175 I CB -0.032 37.385 38.000 -0.971 0.000 1.680 175 I HN 0.381 nan 8.210 nan 0.000 0.426 176 C N 3.200 122.164 119.300 -0.560 0.000 2.341 176 C HA 0.487 4.948 4.460 0.001 0.000 0.338 176 C C -0.130 174.855 174.990 -0.010 0.000 1.257 176 C CA -0.403 58.471 59.018 -0.240 0.000 1.883 176 C CB 0.508 28.168 27.740 -0.132 0.000 2.334 176 C HN 0.360 nan 8.230 nan 0.000 0.524 177 D N 2.565 123.072 120.400 0.179 0.000 2.339 177 D HA 0.514 5.155 4.640 0.001 0.000 0.245 177 D C -0.187 176.177 176.300 0.107 0.000 1.115 177 D CA 0.393 54.518 54.000 0.210 0.000 0.917 177 D CB 0.943 41.811 40.800 0.113 0.000 1.192 177 D HN 0.548 nan 8.370 nan 0.000 0.428 178 I N -2.015 118.620 120.570 0.108 0.000 2.607 178 I HA 0.330 4.501 4.170 0.001 0.000 0.290 178 I C -0.330 175.818 176.117 0.051 0.000 1.129 178 I CA -0.806 60.525 61.300 0.051 0.000 1.042 178 I CB 2.264 40.272 38.000 0.014 0.000 1.242 178 I HN 0.002 nan 8.210 nan 0.000 0.421 179 T N 3.186 117.762 114.554 0.038 0.000 2.859 179 T HA 0.459 4.810 4.350 0.001 0.000 0.281 179 T C 0.316 175.041 174.700 0.041 0.000 1.005 179 T CA -0.253 61.872 62.100 0.041 0.000 1.025 179 T CB 1.155 70.046 68.868 0.039 0.000 0.977 179 T HN 0.889 nan 8.240 nan 0.000 0.458 180 S N 4.639 120.370 115.700 0.051 0.000 2.580 180 S HA 0.495 4.966 4.470 0.001 0.000 0.266 180 S C -0.259 174.384 174.600 0.072 0.000 1.354 180 S CA -0.608 57.630 58.200 0.062 0.000 1.008 180 S CB 0.272 63.518 63.200 0.077 0.000 0.898 180 S HN 0.881 nan 8.310 nan 0.000 0.555 181 R N 0.199 120.750 120.500 0.085 0.000 2.668 181 R HA 0.429 4.770 4.340 0.001 0.000 0.272 181 R C -1.640 174.754 176.300 0.157 0.000 1.019 181 R CA -0.851 55.316 56.100 0.113 0.000 0.894 181 R CB 0.631 30.979 30.300 0.079 0.000 1.228 181 R HN 0.559 nan 8.270 nan 0.000 0.460 182 F N 4.700 124.673 119.950 0.038 0.000 2.494 182 F HA 0.286 4.814 4.527 0.002 0.000 0.369 182 F C 0.026 175.852 175.800 0.044 0.000 1.098 182 F CA -0.649 57.377 58.000 0.043 0.000 1.154 182 F CB 0.275 39.299 39.000 0.040 0.000 1.103 182 F HN 0.487 nan 8.300 nan 0.000 0.549 183 I N 4.745 125.078 120.570 -0.394 0.000 2.648 183 I HA 0.799 4.969 4.170 0.001 0.000 0.304 183 I C -1.388 174.438 176.117 -0.484 0.000 1.009 183 I CA -1.100 60.009 61.300 -0.319 0.000 1.114 183 I CB 1.917 39.831 38.000 -0.142 0.000 1.293 183 I HN 0.198 nan 8.210 nan 0.000 0.449 184 V N 3.440 123.196 119.914 -0.263 0.000 2.656 184 V HA 0.355 4.476 4.120 0.001 0.000 0.307 184 V C -0.222 175.814 176.094 -0.097 0.000 1.051 184 V CA -0.703 61.500 62.300 -0.162 0.000 0.893 184 V CB 1.729 33.542 31.823 -0.018 0.000 0.999 184 V HN 0.880 nan 8.190 nan 0.000 0.426 185 N N 5.061 123.722 118.700 -0.065 0.000 2.497 185 N HA 0.195 4.935 4.740 0.001 0.000 0.271 185 N C -1.952 173.517 175.510 -0.067 0.000 1.142 185 N CA -1.329 51.663 53.050 -0.097 0.000 0.965 185 N CB 2.230 40.694 38.487 -0.039 0.000 1.077 185 N HN 0.250 nan 8.380 nan 0.000 0.462 186 P HA -0.075 nan 4.420 nan 0.000 0.216 186 P C 1.493 178.857 177.300 0.108 0.000 1.153 186 P CA 0.625 63.608 63.100 -0.195 0.000 0.844 186 P CB 0.328 31.674 31.700 -0.590 0.000 0.787 187 V N -0.120 119.804 119.914 0.018 0.000 2.490 187 V HA -0.214 3.907 4.120 0.001 0.000 0.250 187 V C 2.328 178.460 176.094 0.063 0.000 1.061 187 V CA 2.247 64.573 62.300 0.044 0.000 1.064 187 V CB -1.407 30.421 31.823 0.008 0.000 0.670 187 V HN 0.158 nan 8.190 nan 0.000 0.461 188 S N -0.971 114.769 115.700 0.067 0.000 2.345 188 S HA -0.223 4.248 4.470 0.001 0.000 0.220 188 S C 1.874 176.540 174.600 0.110 0.000 1.031 188 S CA 1.759 60.003 58.200 0.072 0.000 0.996 188 S CB -0.498 62.740 63.200 0.063 0.000 0.882 188 S HN 0.673 nan 8.310 nan 0.000 0.445 189 Y N 3.030 123.378 120.300 0.079 0.000 2.165 189 Y HA -0.252 4.299 4.550 0.001 0.000 0.286 189 Y C 2.774 178.734 175.900 0.101 0.000 1.155 189 Y CA 1.961 60.134 58.100 0.122 0.000 1.164 189 Y CB -0.878 37.727 38.460 0.241 0.000 0.978 189 Y HN 0.197 nan 8.280 nan 0.000 0.513 190 R N 0.299 120.853 120.500 0.090 0.000 2.113 190 R HA -0.250 4.091 4.340 0.001 0.000 0.244 190 R C 2.088 178.326 176.300 -0.104 0.000 1.142 190 R CA 2.285 58.378 56.100 -0.013 0.000 0.953 190 R CB -1.615 28.728 30.300 0.071 0.000 0.860 190 R HN 0.570 nan 8.270 nan 0.000 0.438 191 M N -0.362 119.203 119.600 -0.059 0.000 2.506 191 M HA 0.182 4.662 4.480 0.001 0.000 0.260 191 M C 0.939 177.189 176.300 -0.082 0.000 1.104 191 M CA 1.562 56.829 55.300 -0.055 0.000 1.112 191 M CB 0.491 33.081 32.600 -0.017 0.000 1.401 191 M HN 0.379 nan 8.290 nan 0.000 0.473 192 K N -0.473 119.854 120.400 -0.122 0.000 2.533 192 K HA 0.084 4.405 4.320 0.001 0.000 0.202 192 K C 0.630 177.128 176.600 -0.170 0.000 1.096 192 K CA 0.412 56.642 56.287 -0.095 0.000 1.056 192 K CB 0.499 32.991 32.500 -0.013 0.000 0.890 192 K HN 0.273 nan 8.250 nan 0.000 0.552 193 D N 2.091 122.205 120.400 -0.476 0.000 2.339 193 D HA -0.322 4.318 4.640 0.001 0.000 0.189 193 D C 0.856 177.063 176.300 -0.156 0.000 1.022 193 D CA 2.359 55.956 54.000 -0.673 0.000 0.884 193 D CB -0.534 39.815 40.800 -0.752 0.000 0.916 193 D HN 0.296 nan 8.370 nan 0.000 0.453 194 D N 1.748 122.087 120.400 -0.102 0.000 2.240 194 D HA -0.211 4.429 4.640 0.001 0.000 0.204 194 D C 2.373 178.695 176.300 0.037 0.000 1.018 194 D CA 2.060 56.048 54.000 -0.019 0.000 0.887 194 D CB -0.999 39.789 40.800 -0.020 0.000 1.087 194 D HN 0.338 nan 8.370 nan 0.000 0.464 195 V N 0.584 120.526 119.914 0.046 0.000 2.324 195 V HA -0.245 3.876 4.120 0.001 0.000 0.250 195 V C 2.536 178.722 176.094 0.153 0.000 1.060 195 V CA 1.472 63.829 62.300 0.094 0.000 1.042 195 V CB -0.695 31.180 31.823 0.086 0.000 0.650 195 V HN 0.228 nan 8.190 nan 0.000 0.450 196 I N 0.260 120.938 120.570 0.181 0.000 2.163 196 I HA -0.160 4.010 4.170 0.001 0.000 0.240 196 I C 2.402 178.727 176.117 0.347 0.000 1.081 196 I CA 1.639 63.139 61.300 0.333 0.000 1.353 196 I CB -1.421 36.855 38.000 0.459 0.000 1.054 196 I HN 0.319 nan 8.210 nan 0.000 0.407 197 D N 0.867 121.455 120.400 0.314 0.000 2.092 197 D HA -0.247 4.394 4.640 0.001 0.000 0.193 197 D C 2.065 178.448 176.300 0.139 0.000 0.994 197 D CA 1.476 55.619 54.000 0.238 0.000 0.828 197 D CB -0.226 40.687 40.800 0.188 0.000 0.963 197 D HN 0.440 nan 8.370 nan 0.000 0.450 198 E N 0.129 120.398 120.200 0.114 0.000 2.114 198 E HA -0.239 4.111 4.350 0.001 0.000 0.199 198 E C 2.149 178.801 176.600 0.086 0.000 1.008 198 E CA 1.131 57.578 56.400 0.079 0.000 0.810 198 E CB -0.125 29.619 29.700 0.074 0.000 0.739 198 E HN 0.203 nan 8.360 nan 0.000 0.456 199 M N 0.113 119.788 119.600 0.125 0.000 2.059 199 M HA -0.164 4.316 4.480 0.001 0.000 0.259 199 M C 2.294 178.494 176.300 -0.166 0.000 1.072 199 M CA 1.938 57.268 55.300 0.050 0.000 1.117 199 M CB -0.211 32.373 32.600 -0.026 0.000 1.320 199 M HN 0.217 nan 8.290 nan 0.000 0.408 200 A N -0.388 122.347 122.820 -0.141 0.000 1.881 200 A HA -0.273 4.047 4.320 0.001 0.000 0.219 200 A C 2.229 179.771 177.584 -0.069 0.000 1.215 200 A CA 2.689 54.654 52.037 -0.119 0.000 0.648 200 A CB -1.578 17.489 19.000 0.111 0.000 0.832 200 A HN 0.636 nan 8.150 nan 0.000 0.455 201 S N -1.022 114.672 115.700 -0.009 0.000 2.359 201 S HA -0.241 4.230 4.470 0.001 0.000 0.222 201 S C 2.173 176.755 174.600 -0.030 0.000 1.038 201 S CA 1.784 59.978 58.200 -0.010 0.000 1.051 201 S CB -0.360 62.843 63.200 0.005 0.000 0.944 201 S HN 0.592 nan 8.310 nan 0.000 0.433 202 R N 0.290 120.775 120.500 -0.025 0.000 2.113 202 R HA -0.110 4.230 4.340 0.001 0.000 0.244 202 R C 2.396 178.679 176.300 -0.028 0.000 1.142 202 R CA 1.880 57.965 56.100 -0.026 0.000 0.953 202 R CB -0.587 29.711 30.300 -0.003 0.000 0.860 202 R HN 0.425 nan 8.270 nan 0.000 0.438 203 L N 0.143 121.323 121.223 -0.071 0.000 1.976 203 L HA -0.200 4.140 4.340 0.001 0.000 0.209 203 L C 2.647 179.482 176.870 -0.059 0.000 1.071 203 L CA 1.746 56.530 54.840 -0.094 0.000 0.746 203 L CB -0.662 41.251 42.059 -0.244 0.000 0.890 203 L HN 0.335 nan 8.230 nan 0.000 0.432 204 S N -0.205 115.461 115.700 -0.057 0.000 2.419 204 S HA -0.161 4.310 4.470 0.001 0.000 0.233 204 S C 1.863 176.451 174.600 -0.019 0.000 1.016 204 S CA 0.916 59.101 58.200 -0.026 0.000 0.974 204 S CB -0.533 62.658 63.200 -0.014 0.000 0.786 204 S HN 0.190 nan 8.310 nan 0.000 0.492 205 L N 1.352 122.561 121.223 -0.023 0.000 2.027 205 L HA 0.022 4.363 4.340 0.001 0.000 0.206 205 L C 2.803 179.662 176.870 -0.018 0.000 1.074 205 L CA 1.109 55.937 54.840 -0.020 0.000 0.745 205 L CB -0.932 41.113 42.059 -0.024 0.000 0.898 205 L HN 0.183 nan 8.230 nan 0.000 0.433 206 V N -0.987 118.915 119.914 -0.020 0.000 2.282 206 V HA -0.304 3.817 4.120 0.001 0.000 0.249 206 V C 2.328 178.416 176.094 -0.011 0.000 1.057 206 V CA 1.761 64.052 62.300 -0.016 0.000 1.032 206 V CB -0.508 31.307 31.823 -0.013 0.000 0.645 206 V HN 0.235 nan 8.190 nan 0.000 0.447 207 V N -0.326 119.582 119.914 -0.010 0.000 2.221 207 V HA -0.243 3.878 4.120 0.001 0.000 0.240 207 V C 2.439 178.532 176.094 -0.002 0.000 1.041 207 V CA 2.230 64.528 62.300 -0.002 0.000 0.991 207 V CB -0.747 31.078 31.823 0.003 0.000 0.634 207 V HN 0.536 nan 8.190 nan 0.000 0.450 208 E N 0.765 120.964 120.200 -0.003 0.000 2.049 208 E HA -0.165 4.185 4.350 0.001 0.000 0.198 208 E C 2.098 178.695 176.600 -0.004 0.000 1.007 208 E CA 1.893 58.291 56.400 -0.002 0.000 0.809 208 E CB -1.117 28.582 29.700 -0.003 0.000 0.749 208 E HN 0.491 nan 8.360 nan 0.000 0.450 209 G N 0.099 108.895 108.800 -0.007 0.000 2.739 209 G HA2 -0.385 3.575 3.960 0.001 0.000 0.216 209 G HA3 -0.385 3.575 3.960 0.001 0.000 0.216 209 G C 1.620 176.516 174.900 -0.007 0.000 1.298 209 G CA 1.159 46.254 45.100 -0.008 0.000 0.804 209 G HN 0.366 nan 8.290 nan 0.000 0.623 210 E N -0.181 120.015 120.200 -0.007 0.000 2.153 210 E HA 0.095 4.446 4.350 0.001 0.000 0.194 210 E C 1.405 178.002 176.600 -0.004 0.000 0.988 210 E CA 1.369 57.765 56.400 -0.006 0.000 0.811 210 E CB -0.194 29.502 29.700 -0.007 0.000 0.746 210 E HN 0.812 nan 8.360 nan 0.000 0.466 211 T N 0.000 114.552 114.554 -0.003 0.000 3.816 211 T HA 0.000 4.350 4.350 0.001 0.000 0.228 211 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 211 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658